[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

C45H78NO8P — CID 165239888

About [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (PubChem CID 165239888) has the molecular formula C45H78NO8P and a molecular weight of 792.09 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• PubChem CID: 165239888
• Molecular Formula: C45H78NO8P
• Molecular Weight: 792.09 g/mol
• Exact Mass: 791.55
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-21,25,27,43,47H,3-5,7,9-10,15-16,19,22-24,26,28-42H2,1-2H3,(H,46,48)(H,50,51)/b8-6-,13-11-,14-12-,18-17-,21-20-,27-25-
• InChIKey: KBEXJFRWKLYIHB-YYPHRWKPSA-N
• XLogP: 11.88
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.09
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (CID 165239888) is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The InChIKey is KBEXJFRWKLYIHB-YYPHRWKPSA-N. The full InChI is InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-21,25,27,43,47H,3-5,7,9-10,15-16,19,22-24,26,28-42H2,1-2H3,(H,46,48)(H,50,51)/b8-6-,13-11-,14-12-,18-17-,21-20-,27-25-.

What are the key properties of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate has a molecular weight of 792.09 g/mol, XLogP of 11.88, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is sourced from PubChem (CID 165239888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).